Non-empirical quantum chemical calculations of the structure of a homologous series of N-alkylpyridinium cations

The results of non-empirical quantum chemical calculations of geometric parameters, total energies, partial atomic charges, dipole moments, energies of frontier molecular orbitals obtained within second order Möller-Plesset perturbation theory in the MP2/6-31G(d,p) approximation are presented for a homologous series of N-alkyl pyridinium cations containing from 1 to 16 carbon atoms in the hydrocarbon radical. Differences are found in the electronic structure of lower and higher homologues.